Information card for entry 4113175

Structure parameters

• Common name: IBiox7.HOTf
• Chemical name: cycloheptane-1,3'-(1,3)oxazolo(3',2':3,4)imidazoliumo(5,1-b)(1,3) oxazole-7',1"-cycloheptane trifluoromethylsulphonate
• Formula: C20 H29 F3 N2 O5 S
• Calculated formula: C20 H28.773 F3 N2 O5 S
• Title of publication: Sterically Demanding, Bioxazoline-Derived N-Heterocyclic Carbene Ligands with Restricted Flexibility for Catalysis
• Authors of publication: Gereon Altenhoff; Richard Goddard; Christian W. Lehmann; Frank Glorius
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15195 - 15201
• a: 10.1279 ± 0.0002 Å
• b: 11.7194 ± 0.0002 Å
• c: 18.5299 ± 0.0003 Å
• α: 97.467 ± 0.001°
• β: 94.902 ± 0.001°
• γ: 97.53 ± 0.001°
• Cell volume: 2150.13 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1373
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No